ACCESSION: MSBNK-BAFG-CSL23111015267
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Dimethenamid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₁₈ClNO₂S
CH$EXACT_MASS: 275.0747
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS 87674-68-8
CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.971 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00kg-9300000000-6cd9809f09620837af6b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  37.0075 0.9 58
  38.0159 0.9 58
  39.0237 4.8 309
  41.039 3.3 212
  42.0347 0.8 51
  43.0195 0.8 51
  43.972 0.5 32
  44.9799 4.9 315
  45.0348 2.7 174
  46.9693 0.9 58
  48.9843 7.8 502
  50.0156 1.1 70
  51.0233 3.8 244
  52.0317 0.7 45
  53.0395 2.7 174
  54.0347 0.8 51
  55.0551 0.9 58
  57.9872 1 64
  58.9955 4.7 302
  59.9903 1.6 103
  63.0234 0.8 51
  64.0294 0.6 38
  65.039 7.3 470
  66.0343 0.7 45
  66.0464 2 128
  67.0426 1 64
  67.0548 5 322
  68.0497 0.5 32
  68.9799 1.7 109
  69.9883 0.4 25
  70.9951 3.3 212
  77.0391 9.1 586
  78.0347 1.5 96
  78.046 4.2 270
  79.0421 0.6 38
  79.0545 1.7 109
  80.0499 8.6 554
  81.0587 0.6 38
  82.0665 0.7 45
  82.9956 0.7 45
  84.0034 1.2 77
  85.0115 2 128
  89.0392 0.7 45
  90.0471 0.6 38
  91.0427 1 64
  91.0548 3.5 225
  92.0498 2.2 141
  93.0577 4.1 264
  94.0655 15.5 999
  95.0735 1.8 116
  96.0038 1 64
  97.0109 6.5 418
  98.0178 0.4 25
  99.0261 1.4 90
  104.0499 3.4 219
  105.0581 3.9 251
  106.0661 1.7 109
  107.0738 0.5 32
  108.0809 0.6 38
  109.0109 2.3 148
  110.0061 1.1 70
  110.0188 0.8 51
  111.0264 7.2 464
  112.0213 1.9 122
  117.0571 2.2 141
  118.0654 2.1 135
  119.0731 0.7 45
  120.0821 0.7 45
  121.0118 0.4 25
  122.0068 0.7 45
  123.0136 1.7 109
  124.0216 3.9 251
  125.0394 0.8 51
  126.0375 3.5 225
  134.019 0.4 25
  134.0973 0.5 32
  135.0127 0.7 45
  136.0208 4.2 270
  138.0021 0.9 58
  138.0378 1 64
  149.0319 0.7 45
  150.0361 1.1 70
  152.0172 5 322
//